6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide

C22H13BrN4O5 — CID 21240129

IUPAC6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C22H13BrN4O5/c23-14-1-10-20-13(11-14)12-19(22(29)32-20)21(28)24-15-2-4-16(5-3-15)25-26-17-6-8-18(9-7-17)27(30)31/h1-12H,(H,24,28)/b26-25+
InChIKeyONSQVONDDWVFDF-OCEACIFDSA-N
MW493.27 g/mol
LogP6.13
Rot. Bonds5

About 6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide

6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide (PubChem CID 21240129) has the molecular formula C22H13BrN4O5 and a molecular weight of 493.27 g/mol. Its IUPAC name is 6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide
PubChem CID21240129
Molecular FormulaC22H13BrN4O5
Molecular Weight493.27 g/mol
Exact Mass492.01
IUPAC Name6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C22H13BrN4O5/c23-14-1-10-20-13(11-14)12-19(22(29)32-20)21(28)24-15-2-4-16(5-3-15)25-26-17-6-8-18(9-7-17)27(30)31/h1-12H,(H,24,28)/b26-25+
InChIKeyONSQVONDDWVFDF-OCEACIFDSA-N
XLogP6.13
TPSA127.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.27
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-N-(4-bromophenyl)-2-oxochromene-3-carboxamide
CID 1111853
4-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
CID 6971912
5-bromo-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 19225383
6-nitro-2-oxo-N-phenylchromene-3-carboxamide
CID 739350
N-(2,4-dibromophenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 21210385
6-bromo-2-oxo-N-phenylchromene-3-carboxamide
CID 747661
5-bromo-2-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate
CID 6989800
N-(3,4-dichlorophenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 1111848
N-(4-nitrophenyl)-3-oxobenzo[f]chromene-2-carboxamide
CID 3813171
6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide
CID 1363456
N-(3-hydroxyphenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 792576
6-bromo-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)chromene-3-carboxamide
CID 16645643

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide (CID 21240129) is 6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide is O=C(Nc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of 6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide?
The InChIKey is ONSQVONDDWVFDF-OCEACIFDSA-N. The full InChI is InChI=1S/C22H13BrN4O5/c23-14-1-10-20-13(11-14)12-19(22(29)32-20)21(28)24-15-2-4-16(5-3-15)25-26-17-6-8-18(9-7-17)27(30)31/h1-12H,(H,24,28)/b26-25+.
What are the key properties of 6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide?
6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide has a molecular weight of 493.27 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 21240129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).